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Molecular docking

Epitope-based peptide vaccine design and elucidation of novel compounds against 3C like protein of SARS-CoV-2

Muhammad Sajid, Saigha Marriam, [ ... ], Sheikh Arslan Sehgal

Interaction between the Natural Components in Danhong Injection (DHI) with Serum Albumin (SA) and the Influence of the Coexisting Multi-Components on the SaB-BSA Binding System: Fluorescence and Molecular Docking Studies

Jia Hao, Yingyue Zhang, [ ... ], Xiumei Gao

Insight into the Interactions between Novel Isoquinolin-1,3-Dione Derivatives and Cyclin-Dependent Kinase 4 Combining QSAR and Molecular Docking

Junxia Zheng, Hao Kong, [ ... ], Pinghua Sun

Mutational and Structural Analysis of Conserved Residues in Ribose-5-Phosphate Isomerase B from Leishmania donovani: Role in Substrate Recognition and Conformational Stability

Preet Kamal Kaur, Neha Tripathi, [ ... ], Sushma Singh

Identification of Crucial Amino Acids in Mouse Aldehyde Oxidase 3 That Determine Substrate Specificity

Martin Mahro, Natércia F. Brás, [ ... ], Silke Leimkühler

Exploring the potential of approved drugs for triple-negative breast cancer treatment by targeting casein kinase 2: Insights from computational studies

Tagyedeen H. Shoaib, Walaa Ibraheem, [ ... ], Abdulrahim A. Alzain

Electrochemical, spectroscopic and theoretical monitoring of anthracyclines’ interactions with DNA and ascorbic acid by adopting two routes: Cancer cell line studies

Fouzia Perveen, Nasima Arshad, [ ... ], Hummera Rafique

In silico elucidation of potential drug targets against oxygenase domain of Human eNOS Dysfunction

Abbeha Malik, Muhammad Nasir Iqbal, [ ... ], Sheikh Arslan Sehgal

Based on network pharmacology and molecular docking to predict the mechanism of Huangqi in the treatment of castration-resistant prostate cancer

Zesen Lin, Zechao Zhang, [ ... ], Shuping Huang

In-vitro high-throughput library screening—Kinetics and molecular docking studies of potent inhibitors of α-glucosidase

Majid Ali, Khuram Malik, [ ... ], Khaled S. Alshaibari

A comprehensive study on characterization of biosynthesized copper-oxide nanoparticles, their capabilities as anticancer and antibacterial agents, and predicting optimal docking poses into the cavity of S. aureus DHFR

Ehab S. Gad, Salem S. Salem, [ ... ], Medhat E. Owda

Identification of the shared gene signatures and pathways between polycystic ovary syndrome and endometrial cancer: An omics data based combined approach

Chenyun Miao, Yun Chen, [ ... ], Qin Zhang

Potential SARS-CoV-2 RdRp inhibitors of cytidine derivatives: Molecular docking, molecular dynamic simulations, ADMET, and POM analyses for the identification of pharmacophore sites

Sarkar M. A. Kawsar, Mohammed A. Hosen, [ ... ], Souraya Goumri-Said

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